Structure of PDB 3lgr Chain A Binding Site BS01

Receptor Information
>3lgr Chain A (length=190) Species: 51453 (Trichoderma reesei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTIQPGTGYNNGYFYSYWNDGHGGVTYTNGPGGQFSVNWSNSGNFVGGKG
WQPGTKNKVINFSGSYNPNGNSYLSVYGWSRNPLIEYYIVENFGTYNPST
GATKLGEVTSDGSVYDIYRTQRVNQPSIIGTATFYQYWSVRRNHRSSGSV
NTANHFNAWAQQGLTLGTMDYQIVAVEGYFSSGSASITVS
Ligand information
Ligand IDPDC
InChIInChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKeyWJJMNDUMQPNECX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1nc(C(=O)O)ccc1
CACTVS 3.341OC(=O)c1cccc(n1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(nc(c1)C(=O)O)C(=O)O
FormulaC7 H5 N O4
NamePYRIDINE-2,6-DICARBOXYLIC ACID;
DIPICOLINIC ACID
ChEMBLCHEMBL284104
DrugBankDB04267
ZINCZINC000000105246
PDB chain3lgr Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lgr A dipicolinate lanthanide complex for solving protein structures using anomalous diffraction.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		Q4 P5 N19 G21 G23
Binding residue
(residue number reindexed from 1)		Q4 P5 N19 G21 G23
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N44 Y77 E86 Y88 E177
Catalytic site (residue number reindexed from 1) N44 Y77 E86 Y88 E177
Enzyme Commision number 3.2.1.8: endo-1,4-beta-xylanase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0031176 endo-1,4-beta-xylanase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0045493 xylan catabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3lgr, PDBe:3lgr, PDBj:3lgr
PDBsum3lgr
PubMed20606256
UniProtP36217|XYN2_HYPJR Endo-1,4-beta-xylanase 2 (Gene Name=xyn2)

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